[(1S,2R,3R,4S,5R,7S,8R,9R,10R,13R,15R)-2,5-diacetyloxy-4-formyl-13-(furan-3-yl)-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] (E)-2-methylbut-2-enoate

HCID 178967775

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Basic information

Standard SMILES: C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@](C)(C=O)[C@@H]2[C@@H](OC(C)=O)[C@H]3O[C@@H]4C[C@@H](c5ccoc5)C(C)=C4[C@@]3(C)[C@H](CC(=O)OC)[C@@]12C
InChIKey: JNBSJMPPKYBATA-ISGCIXFTSA-N
Molecular formula: C36H46O11
Average molar mass: 654.7 g/mol
Monoisotopic mass: 654.30401229

Overview

[(1S,2R,3R,4S,5R,7S,8R,9R,10R,13R,15R)-2,5-diacetyloxy-4-formyl-13-(furan-3-yl)-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] (E)-2-methylbut-2-enoate has been reported in Melia azedarach with data available.

Names & identifiers

Preferred name: [(1S,2R,3R,4S,5R,7S,8R,9R,10R,13R,15R)-2,5-diacetyloxy-4-formyl-13-(furan-3-yl)-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] (E)-2-methylbut-2-enoate
IUPAC: [(1S,2R,3R,4S,5R,7S,8R,9R,10R,13R,15R)-2,5-diacetyloxy-4-formyl-13-(furan-3-yl)-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] (E)-2-methylbut-2-enoate

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 145 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 11
Rotatable bonds: 12
Heavy atoms: 47
Formal charge: 0
Complexity: 1,380

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